Structure Database (LMSD)

Common Name
WE 7:0/8:0
Systematic Name
heptyl octanoate
Synonyms
  • WE(7:0/8:0)
LM ID
LMFA07010903
Formula
C15H30O2
Exact Mass
Calculate m/z
242.22458
Sum Composition
WE 15:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
TZXWLJYLYILFGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3
SMILES (Click to copy)
CCCCCCCC(OCCCCCCC)=O

Other Databases

HMDB ID
HMDB0036218
CHEBI ID
172098
PubChem CID
61342

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.15
Molar Refractivity 73.58

Admin

Created at
-
Updated at
10th Jul 2023